A1JLD
Summary
| Name: | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate |
| Formula: | C32 H40 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 548.736 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H40N2O4S/c1-8-22-9-12-26(13-10-22)33-29(35)38-20-32-19-34(18-25(32)16-24-17-28(32)31(24,6)7)39(36,37)27-14-11-23(15-21(27)2)30(3,4)5/h1,9-15,24-25,28H,16-20H2,2-7H3,(H,33,35)/t24-,25+,28+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | SVVLXZSOWBLJBW-YUGNUMPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1cc(ccc1[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1S(=O)(=O)N2C[C@H]3C[C@H]4C[C@@H]([C@]3(C2)COC(=O)Nc5ccc(cc5)C#C)C4(C)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1S(=O)(=O)N2CC3CC4CC(C4(C)C)C3(C2)COC(=O)Nc5ccc(cc5)C#C)C(C)(C)C |
